6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide

C21H23BrN2O2 — CID 147382710

IUPAC6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(Br)cc3c2ccn3C(C)C)C(=O)C1
InChIInChI=1S/C21H23BrN2O2/c1-12(2)24-6-5-16-17(9-15(22)10-19(16)24)21(26)23-11-18-14(4)7-13(3)8-20(18)25/h5-7,9-10,12H,8,11H2,1-4H3,(H,23,26)
InChIKeyDLHHPXLNCFIWCH-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.95
Rot. Bonds4

About 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide

6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide (PubChem CID 147382710) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
PubChem CID147382710
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(Br)cc3c2ccn3C(C)C)C(=O)C1
InChIInChI=1S/C21H23BrN2O2/c1-12(2)24-6-5-16-17(9-15(22)10-19(16)24)21(26)23-11-18-14(4)7-13(3)8-20(18)25/h5-7,9-10,12H,8,11H2,1-4H3,(H,23,26)
InChIKeyDLHHPXLNCFIWCH-UHFFFAOYSA-N
XLogP4.95
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 67467622
6-bromo-N-[(6-methyl-2-oxo-4-phenyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 54670264
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 158969589
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
CID 153173662
sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
CID 160554460
5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
CID 148904479
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
CID 162159327
6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 162132594
N-[(6-cyclobutyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-propan-2-ylindole-4-carboxamide
CID 123144808
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[6-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 147011388
6-bromo-N-(2-methoxyethyl)-1-propan-2-ylindole-3-carboxamide
CID 172674648
3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 147453669

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide (CID 147382710) is 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2cc(Br)cc3c2ccn3C(C)C)C(=O)C1.
What is the InChIKey of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
The InChIKey is DLHHPXLNCFIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-12(2)24-6-5-16-17(9-15(22)10-19(16)24)21(26)23-11-18-14(4)7-13(3)8-20(18)25/h5-7,9-10,12H,8,11H2,1-4H3,(H,23,26).
What are the key properties of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide has a molecular weight of 415.33 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 147382710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).